(1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID: 11015758
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL22344267 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C21H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYQKFNGMKVSCEB-UDWSYIRASA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -1.885 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.555 |
| Compound Name | (1S,2R,5S,6S,7R,8S,11R)-7-hydroxy-11-(2-hydroxypropan-2-yl)-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5411566000000008 |
| Inchi | InChI=1S/C21H34O10/c1-20(2,28)12-11-9-5-4-8(21(9,3)17(26)16(12)31-18(11)27)7-29-19-15(25)14(24)13(23)10(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14+,15-,16+,17+,19-,21-/m1/s1 |
| Smiles | C[C@@]12[C@H](CC[C@@H]1[C@H]3[C@H]([C@@H]([C@@H]2O)OC3=O)C(C)(C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients